Development of NEural network simulator for structure-activity COrrelation of molecules: Neco(2). The structure-activity relationship between 13C-NMR chemical shifts and the carcinogenicity of polycyclic aromatic hydrocarbons(PAH).

Yoshimi ISU; Umpei NAGASHIMA; Haruo HOSOYA; Shigeru OHSHIMA; Yohko SAKAMOTO; Tomoo AOYAMA

doi:10.2477/jchemsoft.3.1

Development of NEural network simulator for structure-activity COrrelation of molecules: Neco(2). The structure-activity relationship between 13C-NMR chemical shifts and the carcinogenicity of polycyclic aromatic hydrocarbons(PAH).

Journal of Chemical Software ◽

10.2477/jchemsoft.3.1 ◽

1996 ◽

Vol 3 (1) ◽

pp. 1-9 ◽

Cited By ~ 7

Author(s):

Yoshimi ISU ◽

Umpei NAGASHIMA ◽

Haruo HOSOYA ◽

Shigeru OHSHIMA ◽

Yohko SAKAMOTO ◽

...

Keyword(s):

Neural Network ◽

Polycyclic Aromatic Hydrocarbons ◽

13C Nmr ◽

Aromatic Hydrocarbons ◽

Chemical Shifts ◽

Activity Relationship ◽

Network Simulator ◽

13C Nmr Chemical Shifts ◽

Structure Activity ◽

Polycyclic Aromatic

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Mechanistic quantitative structure-activity relationship model for the photoinduced toxicity of polycyclic aromatic hydrocarbons: II. An empirical model for the toxicity of 16 polycyclic aromatic hydrocarbons to the duckweedLemna gibbaL. G-3

Environmental Toxicology and Chemistry ◽

10.1002/etc.5620161114 ◽

1997 ◽

Vol 16 (11) ◽

pp. 2296-2303

Author(s):

Xiao-Dong Huang ◽

Sergey N. Krylov ◽

Lisha Ren ◽

Brendan J. McConkey ◽

D. George Dixon ◽

...

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Aromatic Hydrocarbons ◽

Empirical Model ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Structure Activity ◽

Relationship Model ◽

Polycyclic Aromatic

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Application of toxicity-based fractionation techniques and structure-activity relationship models for the identification of phototoxic polycyclic aromatic hydrocarbons in sediment pore water

Environmental Toxicology and Chemistry ◽

10.1002/etc.5620170607 ◽

1998 ◽

Vol 17 (6) ◽

pp. 1021-1033 ◽

Cited By ~ 2

Author(s):

Patricia A. Kosian ◽

Elizabeth A. Makynen ◽

Philip D. Monson ◽

David R. Mount ◽

Ann Spacie ◽

...

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Pore Water ◽

Aromatic Hydrocarbons ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Sediment Pore Water ◽

Structure Activity ◽

Polycyclic Aromatic

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Simplified Molecular Input Line Entry System-Based Optimal Descriptors: Quantitative Structure-Activity Relationship Modeling Mutagenicity of Nitrated Polycyclic Aromatic Hydrocarbons

Chemical Biology & Drug Design ◽

10.1111/j.1747-0285.2009.00802.x ◽

2009 ◽

Vol 73 (5) ◽

pp. 515-525 ◽

Cited By ~ 13

Author(s):

Andrey A. Toropov ◽

Alla P. Toropova ◽

Emilio Benfenati

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Aromatic Hydrocarbons ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Input Line ◽

Nitrated Polycyclic Aromatic Hydrocarbons ◽

Structure Activity ◽

Polycyclic Aromatic

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MECHANISTIC QUANTITATIVE STRUCTURE–ACTIVITY RELATIONSHIP MODEL FOR THE PHOTOINDUCED TOXICITY OF POLYCYCLIC AROMATIC HYDROCARBONS: II. AN EMPIRICAL MODEL FOR THE TOXICITY OF 16 POLYCYCLIC AROMATIC HYDROCARBONS TO THE DUCKWEED LEMNA GIBBA L. G-3

Environmental Toxicology and Chemistry ◽

10.1897/1551-5028(1997)016<2296:mqsarm>2.3.co;2 ◽

1997 ◽

Vol 16 (11) ◽

pp. 2296 ◽

Cited By ~ 2

Author(s):

Xiao-Dong Huang ◽

Sergey N. Krylov ◽

Lisha Ren ◽

Brendan J. McConkey ◽

D. George Dixon ◽

...

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Aromatic Hydrocarbons ◽

Empirical Model ◽

Quantitative Structure Activity Relationship ◽

Activity Relationship ◽

Lemna Gibba ◽

Quantitative Structure ◽

Structure Activity ◽

Relationship Model ◽

Polycyclic Aromatic

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APPLICATION OF TOXICITY-BASED FRACTIONATION TECHNIQUES AND STRUCTURE–ACTIVITY RELATIONSHIP MODELS FOR THE IDENTIFICATION OF PHOTOTOXIC POLYCYCLIC AROMATIC HYDROCARBONS IN SEDIMENT PORE WATER

Environmental Toxicology and Chemistry ◽

10.1897/1551-5028(1998)017<1021:aotbft>2.3.co;2 ◽

1998 ◽

Vol 17 (6) ◽

pp. 1021 ◽

Cited By ~ 2

Author(s):

Patricia A. Kosian ◽

Elizabeth A. Makynen ◽

Philip D. Monson ◽

David R. Mount ◽

Ann Spacie ◽

...

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Pore Water ◽

Aromatic Hydrocarbons ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Sediment Pore Water ◽

Structure Activity ◽

Polycyclic Aromatic

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QUANTITATIVE STRUCTURE–ACTIVITY RELATIONSHIP FOR THE PHOTOINDUCED TOXICITY OF POLYCYCLIC AROMATIC HYDROCARBONS TO THE LUMINESCENT BACTERIA VIBRIO FISCHERI

Environmental Toxicology and Chemistry ◽

10.1897/1551-5028(2002)021<2225:qsarft>2.0.co;2 ◽

2002 ◽

Vol 21 (10) ◽

pp. 2225 ◽

Cited By ~ 1

Author(s):

Yousef S. El-Alawi ◽

Xiao-Dong Huang ◽

D. George Dixon ◽

Bruce M. Greenberg

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Aromatic Hydrocarbons ◽

Vibrio Fischeri ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Structure Activity ◽

Luminescent Bacteria ◽

Polycyclic Aromatic

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Quantitative structure-activity relationship for the photoinduced toxicity of polycyclic aromatic hydrocarbons to the luminescent bacteriaVibrio fischeri

Environmental Toxicology and Chemistry ◽

10.1002/etc.5620211029 ◽

2002 ◽

Vol 21 (10) ◽

pp. 2225-2232 ◽

Cited By ~ 5

Author(s):

Yousef S. El-Alawi ◽

Xiao-Dong Huang ◽

D. George Dixon ◽

Bruce M. Greenberg

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Aromatic Hydrocarbons ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Structure Activity ◽

Photoinduced Toxicity ◽

Polycyclic Aromatic

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Quantitative structure–activity relationship (QSAR) models for polycyclic aromatic hydrocarbons (PAHs) dissipation in rhizosphere based on molecular structure and effect size

Environmental Pollution ◽

10.1016/j.envpol.2010.04.011 ◽

2010 ◽

Vol 158 (8) ◽

pp. 2773-2777 ◽

Cited By ~ 17

Author(s):

Bin Ma ◽

Huaihai Chen ◽

Minmin Xu ◽

Tahir Hayat ◽

Yan He ◽

...

Keyword(s):

Molecular Structure ◽

Polycyclic Aromatic Hydrocarbons ◽

Aromatic Hydrocarbons ◽

Effect Size ◽

Quantitative Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Structure Activity ◽

Polycyclic Aromatic ◽

Qsar Models

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Modulatory effects of polycyclic aromatic hydrocarbons on the mutagenicity of 1-nitropyrene: a structure-activity relationship study

Mutation Research/Genetic Toxicology ◽

10.1016/s0165-1218(96)90075-0 ◽

1996 ◽

Vol 367 (4) ◽

pp. 177-185 ◽

Cited By ~ 20

Author(s):

Shur-Hueih Cherng ◽

Shaw Tao Lin ◽

Huei Lee

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Aromatic Hydrocarbons ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Structure Activity ◽

Polycyclic Aromatic ◽

Relationship Study

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Structure−Activity Relationship Studies of Carcinogenic Activity of Polycyclic Aromatic Hydrocarbons Using Calculated Molecular Descriptors with Principal Component Analysis and Neural Network Methods

Journal of Chemical Information and Computer Sciences ◽

10.1021/ci990326v ◽

1999 ◽

Vol 39 (6) ◽

pp. 1094-1104 ◽

Cited By ~ 41

Author(s):

R. Vendrame ◽

R. S. Braga ◽

Y. Takahata ◽

D. S. Galvão

Keyword(s):

Neural Network ◽

Principal Component Analysis ◽

Polycyclic Aromatic Hydrocarbons ◽

Aromatic Hydrocarbons ◽

Molecular Descriptors ◽

Principal Component ◽

Carcinogenic Activity ◽

Structure Activity ◽

Network Methods ◽

Polycyclic Aromatic

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